CID 366232

Nsc634568

Structural Information

Molecular Formula
C17H10N4O4S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N=C3N2C4=C(S3)C(=O)C5=CC=CC=C5C4=O
InChI
InChI=1S/C17H10N4O4S/c1-19-14-9(15(24)20(2)17(19)25)18-16-21(14)10-11(22)7-5-3-4-6-8(7)12(23)13(10)26-16/h3-6H,1-2H3
InChIKey
UKEMTDWFWSMKLU-UHFFFAOYSA-N
Compound name
4,6-dimethyl-11-thia-2,4,6,9-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),3(8),9,14,16,18-hexaene-5,7,13,20-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.04227 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.04955 185.3
[M+Na]+ 389.03149 203.4
[M-H]- 365.03499 191.0
[M+NH4]+ 384.07609 201.9
[M+K]+ 405.00543 196.7
[M+H-H2O]+ 349.03953 179.3
[M+HCOO]- 411.04047 200.1
[M+CH3COO]- 425.05612 198.0
[M+Na-2H]- 387.01694 186.9
[M]+ 366.04172 197.2
[M]- 366.04282 197.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.